EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8P9TVP8VH3
EPA CompTox	DTXSID10158425

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8P9TVP8VH3

EPA CompTox

DTXSID10158425


InChI Key	PAZXUKOJTOTKBK-UHFFFAOYSA-N
Smiles	CCCCN(O)CCCC
InChI	InChI=1S/C8H19NO/c1-3-5-7-9(10)8-6-4-2/h10H,3-8H2,1-2H3

InChI Key

PAZXUKOJTOTKBK-UHFFFAOYSA-N

Smiles

CCCCN(O)CCCC

InChI

InChI=1S/C8H19NO/c1-3-5-7-9(10)8-6-4-2/h10H,3-8H2,1-2H3

Property Name	Value
Molecular Formula	C8H19N1O1
Molecular Weight	145.15
AlogP	2.28
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	23.47
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H19N1O1

Molecular Weight

145.15

AlogP

2.28

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

23.47

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	13393-61-8
NORMAN SUSDAT
FDA SRS	8P9TVP8VH3
PubChem	83402
ChemSpider	75257.0

Resources

Reference

CAS NUMBER

13393-61-8

NORMAN SUSDAT

FDA SRS

8P9TVP8VH3

PubChem

83402

ChemSpider

75257.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DIBUTYLHYDROXYLAMINE

Structure

Physicochemical Descriptors

Cross References